VESTA

Jump to: navigation, search


Vesta-logo.png

VESTA is a 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies. VESTA is a successor to two 3D visualization programs, VICS and VEND, in the VENUS (Visualization of Electron/NUclear and Structures) software package.



Features

  • Deal with multiple structural models, volumetric data, and crystal morphologies in the same window.
  • Support multiple tabs corresponding to files.
  • Support multiple windows with more than two tabs in the same process.
  • Deal with virtually unlimited number of objects such as atoms, bonds polyhedra, and polygons on isosurfaces (theoretical limit on 32bit operating system is 1,073,741,823)
  • Support lattice transformation from conventional to non-conventional lattice by using matrix. The transformation matrix is also used to create superlattice and sublattice.
  • Visualize interatomic distances and bond angles that are restrained in Rietveld analysis with RIETAN-FP.
  • Transparent isosurfaces can be overlap with structural models.
  • Isosurface can be colored on the basis of another physical quantity.
  • Arithmetic operations among multiple volumetric data files.
  • High quality smooth rendering of isosurfaces and sections.
  • Export high-resolution graphic images exceeding Video card limitation.

2. New features in VESTA 3

  • Visualization of crystal morphologies
  • Superimposition of multiple structural models, volumetric data, and crystal faces on the same Graphic Area
  • Visualization of isosurfaces with multiple levels
  • An extended bond-search algorithm to allow more sophisticated search in complex molecules, cage-like structures, etc.
  • Calculations of electron and nuclear densities from structure parameters
  • Calculations of Patterson-function densities from structure parameters or volumetric data
  • Integration of electron and nuclear densities by Voronoi tessellation
  • Significant performance improvements in rendering of isosurfaces and calculation of slices
  • Output information about principal axes and mean square displacements for anisotropic thermal motion
  • Determination of the best plane for selected atoms
  • Displaying labels of atoms
  • Customization of styles per sites or bond types
  • Customization of symmetry operations
  • Improvements in inputting files with various formats
  • Support of undo and redo in GUI operations

3. Supported file formats

Input

Structure data

  • VESTA format (*.vesta)
  • VICS format (*.vcs)
  • American Mineralogist Crystal Structure Database (*.amc)
  • asse (*.asse)
  • Chem3D
  • CIF (Crystallographic Information File)
  • CrystalMaker text file (*.cmt)
  • CSSR (Crystal Structure Search and Retrieval)
  • CSD/FDAT
  • DL_POLY CONFIG
  • FEFF input file (feff.inp)
  • FHI-AIMS input file (*.in)
  • GEOMETRY.OUT output by the Elk FP-LAPW Code
  • GSAS format (*.EXP)
  • ICSD (Inorganic Crystal Structure Database)
  • ICSD-CRYSTIN
  • MDL Molfile
  • MINCRYST (Crystallographic Database for Minerals)
  • MOLDA
  • PDB (Protein Data Bank)
  • Input file of RIETAN-FP (*.ins)
  • Output file of RIETAN-FP (*.lst)
  • Input file of SHELXL (*.ins, *.res)
  • Output files of STRUCTURE TIDY (*.sto)
  • Structure data files output by USPEX.
  • WIEN2k (*.struct)
  • XMol XYZ (*.xyz)
  • F01 for SCAT and C04D for contrd
  • MXDORTO/MXDTRICL FILE06.DAT, FILE07.DAT
  • XTL file (*.xtl)

Volumetric data

  • PRIMA binary format (*.pri; *.prim)
  • MEED/PRIMA text data (*.den)
  • Energy Band (*.eb)
  • General volumetric-data (text format) (*.?ed)
  • Periodic volumetric-data (text format) (*.grd)
  • General volumetric-data (binary format) (*.ggrid)
  • Periodic volumetric-data (binary format) (*.pgrid)
  • Compressed volumetric-data format (*.m3d)
  • SCAT volumetric-data files (*.sca, *.scat)
  • WIEN2k (*.rho) obtained with wien2venus.py
  • WinGX 3D Fourier (*.fou)
  • X-PLOR/CNX (*.xplor)

Structure & volumetric data

  • CASTEP (*.cell, *.charg_frm)
  • GAMESS input and 3D surface data files output by MacMolPlt
  • Gaussian Cube format
  • VASP
  • XCrySDen XSF format

Output

Structure data

  • Original format of VESTA (*.vesta)
  • Chem3D
  • CIF (Crystallographic Information File)
  • DL_POLY CONFIG
  • PDB (Protein Data Bank)
  • Standard input file of RIETAN-FP (*.ins)
  • XMol XYZ
  • VASP POSCAR format
  • VRML (*.wrl)
  • Input files of MADEL (*.pme)
  • Input files of STRUCTURE TIDY (*.sto)
  • P1 structure (*.p1)
  • Fractional coordinates (*.xtl)

Volumetric data

  • PRIMA binary format (*.pri)
  • General volumetric-data (text format) (*.?ed)
  • Periodic volumetric-data (text format) (*.grd)
  • General volumetric-data (binary format) (*.ggrid)
  • Periodic volumetric-data (binary format) (*.pgrid)
  • Compressed volumetric-data format (*.m3d)

Graphic formats (raster image)

  • BMP
  • EPS
  • JPEG
  • JPEG 2000
  • PNG
  • PPM
  • RAW
  • RGB (SGI)
  • TGA
  • TIFF

Graphic formats (vector image)

  • EPS
  • PDF
  • PS
  • SVG



References

http://jp-minerals.org/vesta/en/